element(s): ['C'] AFLOW prototype label: A_oC16_65_pq Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2547', '2.0610619', '0.59089948', '0.18519352', '0.16660457', '0.18446938', '0.41082374'] model name: Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.18519352 0.16660457 0. ] [0.18446938 0.41082374 0.5 ]] spacegroup = 65 cell = [[4.2547, 0, 0], [0, 8.7692, 0], [0, 0, 2.5141]] ========================================= Step Time Energy fmax BFGS: 0 16:41:19 -130.825123 9.078895 BFGS: 1 16:41:19 -132.282018 9.051156 BFGS: 2 16:41:19 -133.628206 10.057903 BFGS: 3 16:41:20 -135.038713 3.547528 BFGS: 4 16:41:20 -135.900027 3.436646 BFGS: 5 16:41:20 -136.502780 2.453699 BFGS: 6 16:41:20 -136.812762 2.931880 BFGS: 7 16:41:20 -136.812291 2.588213 BFGS: 8 16:41:21 -136.933221 1.101217 BFGS: 9 16:41:21 -136.936356 1.650990 BFGS: 10 16:41:21 -136.954517 0.169124 BFGS: 11 16:41:22 -136.956926 0.237312 BFGS: 12 16:41:22 -136.959967 0.193295 BFGS: 13 16:41:23 -136.961277 0.146475 BFGS: 14 16:41:24 -136.965278 0.220908 BFGS: 15 16:41:24 -136.967132 0.170768 BFGS: 16 16:41:25 -136.968915 0.163104 BFGS: 17 16:41:26 -136.969995 0.137186 BFGS: 18 16:41:26 -136.971852 0.213537 BFGS: 19 16:41:27 -136.973791 0.200183 BFGS: 20 16:41:27 -136.974886 0.080503 BFGS: 21 16:41:27 -136.975041 0.043057 BFGS: 22 16:41:27 -136.975074 0.028467 BFGS: 23 16:41:28 -136.975137 0.032892 BFGS: 24 16:41:28 -136.975278 0.048819 BFGS: 25 16:41:29 -136.975557 0.076258 BFGS: 26 16:41:29 -136.975905 0.076201 BFGS: 27 16:41:30 -136.976111 0.044970 BFGS: 28 16:41:30 -136.976153 0.010599 BFGS: 29 16:41:30 -136.976156 0.007262 BFGS: 30 16:41:31 -136.976157 0.000734 BFGS: 31 16:41:32 -136.976157 0.000091 BFGS: 32 16:41:32 -136.976157 0.000028 BFGS: 33 16:41:32 -136.976157 0.000010 BFGS: 34 16:41:33 -136.976157 0.000001 BFGS: 35 16:41:33 -136.976157 0.000000 BFGS: 36 16:41:33 -136.976157 0.000000 Minimization converged after 36 steps. Maximum force component: 6.586081667086712e-10 eV/Angstrom Maximum stress component: 3.770679727360766e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.84426593e-01 1.66830314e-01 0.00000000e+00] [8.15573407e-01 8.33169686e-01 1.01035688e-35] [8.15573407e-01 1.66830314e-01 0.00000000e+00] [1.84426593e-01 8.33169686e-01 0.00000000e+00] [6.84426593e-01 6.66830314e-01 0.00000000e+00] [3.15573407e-01 3.33169686e-01 0.00000000e+00] [3.15573407e-01 6.66830314e-01 0.00000000e+00] [6.84426593e-01 3.33169686e-01 4.48039675e-35] [1.88811623e-01 4.10637391e-01 5.00000000e-01] [8.11188377e-01 5.89362609e-01 5.00000000e-01] [8.11188377e-01 4.10637391e-01 5.00000000e-01] [1.88811623e-01 5.89362609e-01 5.00000000e-01] [6.88811623e-01 9.10637391e-01 5.00000000e-01] [3.11188377e-01 8.93626091e-02 5.00000000e-01] [3.11188377e-01 9.10637391e-01 5.00000000e-01] [6.88811623e-01 8.93626091e-02 5.00000000e-01]] cellpar = Cell([[4.284752934096409, 3.089664762891338e-36, 0.0], [-1.0426789777607766e-35, 8.904674621832156, 0.0], [0.0, 0.0, 2.5793485892960653]]) forces = [[-6.65632484e-13 6.58608167e-10 0.00000000e+00] [ 6.65632484e-13 -6.58608167e-10 3.97411575e-32] [ 6.65632484e-13 6.58608167e-10 0.00000000e+00] [-6.65632484e-13 -6.58608167e-10 0.00000000e+00] [-6.65632484e-13 6.58608167e-10 0.00000000e+00] [ 6.65632484e-13 -6.58608167e-10 0.00000000e+00] [ 6.65632484e-13 6.58608167e-10 0.00000000e+00] [-6.65632484e-13 -6.58608167e-10 0.00000000e+00] [-4.05794852e-10 1.54005955e-10 0.00000000e+00] [ 4.05794852e-10 -1.54005955e-10 0.00000000e+00] [ 4.05794852e-10 1.54005955e-10 0.00000000e+00] [-4.05794852e-10 -1.54005955e-10 -3.17929260e-32] [-4.05794852e-10 1.54005955e-10 -3.17929260e-32] [ 4.05794852e-10 -1.54005955e-10 0.00000000e+00] [ 4.05794852e-10 1.54005955e-10 0.00000000e+00] [-4.05794852e-10 -1.54005955e-10 -1.27171704e-31]] stress = [-3.77067973e-10 -3.39274734e-10 -3.54424258e-10 0.00000000e+00 0.00000000e+00 1.27428588e-45] energy per atom = -8.386263578544055 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0